Hi Alan, So is acpype using a conversion factor of 4.184 for dihedral force constant?
I found some dihedral constants as 0.156 in the amber format, which should be 0.156*4.184=0.652704 in gromacs unit. However, acpype gave a force constant of 0.65084 after conversion, which is slightly off. I wonder if this is OK, and I suspect it might be that I used rdparm to check the amber format value, which only gives 3 decimals for force constants. Thanks for the reply, Yun >Hi Yun, > >ACPYPE is working fine. What happens here is I choose the >reproduce the >exact values one sees in AMBER. > >Now why GMX tip3p file choose a different value, I don't know. > >Nevertheless, it's pretty simple to put whatever value you want there >if you >think you need. > >Alan
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